(2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

C22H23FO5 — CID 58621909

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)ccc2F)cc1
InChIInChI=1S/C22H23FO5/c1-3-13-4-6-14(7-5-13)10-16-11-15(8-9-17(16)23)21-19(25)20(26)22(27-2)18(12-24)28-21/h1,4-9,11,18-22,24-26H,10,12H2,2H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyQXBDBRGKYOCGBM-CSEOROSGSA-N
MW386.42 g/mol
LogP1.57
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

(2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (PubChem CID 58621909) has the molecular formula C22H23FO5 and a molecular weight of 386.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
PubChem CID58621909
Molecular FormulaC22H23FO5
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)ccc2F)cc1
InChIInChI=1S/C22H23FO5/c1-3-13-4-6-14(7-5-13)10-16-11-15(8-9-17(16)23)21-19(25)20(26)22(27-2)18(12-24)28-21/h1,4-9,11,18-22,24-26H,10,12H2,2H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyQXBDBRGKYOCGBM-CSEOROSGSA-N
XLogP1.57
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498385
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(4-methylphenyl)phenyl]oxane-3,4,5-triol
CID 9797582
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 9798876
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(4-methylbenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9862956
(2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9929398
(2S,3R,4R,5S,6R)-2-(3-benzylphenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 10125816
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15979165
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488087
(5S,6R,7R,8S)-5-(3-(4-ethylbenzyl)-4-methylphenyl)-4-oxaspiro[2.5]octane-6,7,8-triol
CID 46865788
(3S,3'R,4'S,5'S,6'R)-5-[(4-fluorophenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 57556380
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-ethynyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 58507570
(2S,3R,4R,5S,6R)-2-[7-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126646969

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol (CID 58621909) is (2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is C#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)ccc2F)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
The InChIKey is QXBDBRGKYOCGBM-CSEOROSGSA-N. The full InChI is InChI=1S/C22H23FO5/c1-3-13-4-6-14(7-5-13)10-16-11-15(8-9-17(16)23)21-19(25)20(26)22(27-2)18(12-24)28-21/h1,4-9,11,18-22,24-26H,10,12H2,2H3/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol?
(2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol has a molecular weight of 386.42 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(4-ethynylphenyl)methyl]-4-fluorophenyl]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol is sourced from PubChem (CID 58621909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).